ArticleJournal of molecular modeling2022
Multiscale modeling of thermomechanical properties of stereoregular polymers.
Article in Journal of molecular modeling, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Multiscale coarse-grained (CG) models are expected to play the critical roles in molecular simulations of complex polymers. However, this poses a great challenge for accurately simulating their thermomechanical properties, for which excellent representability and transferability are required for the CG potentials. In this work, virtual sites and elastic network bonds are introduced to improve the structural and volumetric property-based CG models including explicit electrostatic interactions, which is exemplarily applied to the iso- and syndio-tactic poly(methyl methacrylate). A variety of thermomechanical properties of the two stereoregular polymer bulks are reasonably reproduced by the extensive molecular dynamics simulations with the so-parameterized CG potentials. In particular, the attractive nature of electrostatic interactions and tacticity effects on glass transition temperatures (T
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